(2R)-N-(1-adamantyl)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanamide

C26H36N4OS — CID 30735493

IUPAC(2R)-N-(1-adamantyl)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanamide
SMILESC[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN([C@@H](C)c2nc3ccccc3s2)CC1
InChIInChI=1S/C26H36N4OS/c1-17(24(31)28-26-14-19-11-20(15-26)13-21(12-19)16-26)29-7-9-30(10-8-29)18(2)25-27-22-5-3-4-6-23(22)32-25/h3-6,17-21H,7-16H2,1-2H3,(H,28,31)/t17-,18+,19?,20?,21?,26?/m1/s1
InChIKeyKTIQVXHOTXDVNX-WKCDDPOYSA-N
MW452.67 g/mol
LogP4.45
Rot. Bonds5

About (2R)-N-(1-adamantyl)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanamide

(2R)-N-(1-adamantyl)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanamide (PubChem CID 30735493) has the molecular formula C26H36N4OS and a molecular weight of 452.67 g/mol. Its IUPAC name is (2R)-N-(1-adamantyl)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-adamantyl)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanamide
PubChem CID30735493
Molecular FormulaC26H36N4OS
Molecular Weight452.67 g/mol
Exact Mass452.26
IUPAC Name(2R)-N-(1-adamantyl)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanamide
SMILESC[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN([C@@H](C)c2nc3ccccc3s2)CC1
InChIInChI=1S/C26H36N4OS/c1-17(24(31)28-26-14-19-11-20(15-26)13-21(12-19)16-26)29-7-9-30(10-8-29)18(2)25-27-22-5-3-4-6-23(22)32-25/h3-6,17-21H,7-16H2,1-2H3,(H,28,31)/t17-,18+,19?,20?,21?,26?/m1/s1
InChIKeyKTIQVXHOTXDVNX-WKCDDPOYSA-N
XLogP4.45
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.67
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 47110924
methyl 4-[[[(2R)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate
CID 29422757
(2S)-N-(1-adamantyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide
CID 7756895
2-[(1S)-1-[4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
CID 51869364
2-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-N-pentan-3-ylacetamide
CID 30621769
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium
CID 8803529
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 56810069
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95590599
N-(1-adamantyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide
CID 17499638
benzyl N-[(2R)-1-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 39969779
2-[1-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 173279216
2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
CID 46823413

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-adamantyl)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanamide?
The IUPAC name of (2R)-N-(1-adamantyl)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanamide (CID 30735493) is (2R)-N-(1-adamantyl)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(1-adamantyl)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanamide?
The canonical SMILES for (2R)-N-(1-adamantyl)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanamide is C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN([C@@H](C)c2nc3ccccc3s2)CC1.
What is the InChIKey of (2R)-N-(1-adamantyl)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanamide?
The InChIKey is KTIQVXHOTXDVNX-WKCDDPOYSA-N. The full InChI is InChI=1S/C26H36N4OS/c1-17(24(31)28-26-14-19-11-20(15-26)13-21(12-19)16-26)29-7-9-30(10-8-29)18(2)25-27-22-5-3-4-6-23(22)32-25/h3-6,17-21H,7-16H2,1-2H3,(H,28,31)/t17-,18+,19?,20?,21?,26?/m1/s1.
What are the key properties of (2R)-N-(1-adamantyl)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanamide?
(2R)-N-(1-adamantyl)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanamide has a molecular weight of 452.67 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-adamantyl)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 30735493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).